1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea

C18H27N5O3S2 — CID 146618112

IUPAC1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea
SMILESCC(C)c1ccnc(C(C)C)c1NC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C18H27N5O3S2/c1-10(2)12-7-8-20-14(11(3)4)15(12)22-17(24)23-28(19,26)13-9-21-16(27-13)18(5,6)25/h7-11,25H,1-6H3,(H3,19,22,23,24,26)
InChIKeyJBCMJJXJHMNQPX-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.94
Rot. Bonds5

About 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea

1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea (PubChem CID 146618112) has the molecular formula C18H27N5O3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea
PubChem CID146618112
Molecular FormulaC18H27N5O3S2
Molecular Weight425.58 g/mol
Exact Mass425.16
IUPAC Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea
SMILESCC(C)c1ccnc(C(C)C)c1NC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C18H27N5O3S2/c1-10(2)12-7-8-20-14(11(3)4)15(12)22-17(24)23-28(19,26)13-9-21-16(27-13)18(5,6)25/h7-11,25H,1-6H3,(H3,19,22,23,24,26)
InChIKeyJBCMJJXJHMNQPX-UHFFFAOYSA-N
XLogP3.94
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea (CID 146618112) is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea is CC(C)c1ccnc(C(C)C)c1NC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1.
What is the InChIKey of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea?
The InChIKey is JBCMJJXJHMNQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S2/c1-10(2)12-7-8-20-14(11(3)4)15(12)22-17(24)23-28(19,26)13-9-21-16(27-13)18(5,6)25/h7-11,25H,1-6H3,(H3,19,22,23,24,26).
What are the key properties of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea?
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea has a molecular weight of 425.58 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 146618112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).